Related papers: Ab initio atom-atom potentials using CamCASP: Theo…
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT…
In this work, we present a multiple-scale perturbation technique suitable for the study of open quantum systems, which is easy to implement and in few iterative steps allows us to find excellent approximate solutions. For any time-local…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
We show that topological phases with fractional excitations can occur in two-dimensional ultracold dipolar gases on a particular class of optical lattices. Due to the dipolar interaction and lattice confinement, a quantum dimer model…
In quantum mechanical many-body systems, long-range and anisotropic interactions promote rich spatial structure and can lead to quantum frustration, giving rise to a wealth of complex, strongly correlated quantum phases. Long-range…
We introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is represented as a many-body expansion of…
Double--folded optical $\alpha$--nucleus potentials can be used to calculate elastic scattering cross sections in a wide mass-- and energy region. Because of the systematic behavior of the potential parameters we are able to obtain reliable…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
A quantum damped-polariton model is constructed for an inhomogeneous anisotropic linear dielectric with arbitrary dispersion in space and time. The model Hamiltonian is completely diagonalized by determining the creation and annihilation…
The length and time scales of atomistic simulations are limited by the computational cost of the methods used to predict material properties. In recent years there has been great progress in the use of machine learning algorithms to develop…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
Experimental platforms based on ultracold atomic gases have significantly advanced the quantum simulation of complex systems, yet the exploration of phenomena driven by long-range interactions remains a formidable challenge. Currently…
Quadratic trapping potentials are widely used to experimentally probe biopolymers and molecular machines and drive transitions in steered molecular-dynamics simulations. Approximating energy landscapes as locally quadratic, we design…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
Inspired by recent advances in the manipulation of atoms trapped near 1D waveguides and pro- posals to use surface acoustic waves on piezoelectric substrates for the same purpose, we show the potential of two-dimensional platforms. We…
The development of differentiable invariant descriptors for accurate representations of atomic environments plays a central role in the success of interatomic potentials for chemistry and materials science. We introduce a method to generate…
We theoretically investigate the properties of two interacting ultracold highly magnetic atoms trapped in a one-dimensional harmonic potential. The atoms interact via an anisotropic long-range dipole-dipole interaction, which in one…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
We present two spatial-shaping approaches -- phase and amplitude -- for creating two-dimensional optical dipole potentials for ultracold neutral atoms. When combined with an attractive or repulsive Gaussian sheet formed by an astigmatically…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…